2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C36H31N3O3S — CID 4968549

About 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 4968549) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 4968549
• Molecular Formula: C36H31N3O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1cccc(NC(=O)C(C#N)=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2-c2c(C)cccc2C)c1C
• InChI: InChI=1S/C36H31N3O3S/c1-23-11-9-18-31(26(23)4)38-34(40)30(21-37)36-39(33-24(2)12-8-13-25(33)3)35(41)32(43-36)20-28-16-10-17-29(19-28)42-22-27-14-6-5-7-15-27/h5-20H,22H2,1-4H3,(H,38,40)
• InChIKey: RWPMAFPGAFEZAJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 4968549) is 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(NC(=O)C(C#N)=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2-c2c(C)cccc2C)c1C.

What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is RWPMAFPGAFEZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-23-11-9-18-31(26(23)4)38-34(40)30(21-37)36-39(33-24(2)12-8-13-25(33)3)35(41)32(43-36)20-28-16-10-17-29(19-28)42-22-27-14-6-5-7-15-27/h5-20H,22H2,1-4H3,(H,38,40).

What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 585.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,3-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 4968549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).